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39 #ifndef DIIS_UNRESTRICTED_HEADER
40 #define DIIS_UNRESTRICTED_HEADER
General DIISManager class that can be used as a base class in implementations of direct inversion in ...
Functionality for solving linear equation systems.
DIISManagerUnrestricted()
Definition: diis_unrestricted.cc:48
int ClearList()
Definition: diis_unrestricted.cc:152
#define LOG_CAT_ERROR
Definition: output.h:47
double ergo_real
Definition: realtype.h:69
int RemoveOldestIteration()
Definition: diis_general.cc:122
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
int MaxNoOfIters
Definition: diis_general.h:66
Definition: diis_unrestricted.h:45
Definition: diis_general.h:48
normalMatrix ** E_list[2]
Definition: diis_general.h:62
MatrixGeneral< real, matri > normalMatrix
Definition: test_LanczosSeveralLargestEig.cc:71
int AddIterationToList(symmMatrix &F_alpha, symmMatrix &F_beta, normalMatrix &E_alpha, normalMatrix &E_beta)
Definition: diis_unrestricted.cc:58
ergo_real DoScalarProductOfErrorMatrices(const normalMatrix &E1, const normalMatrix &E2)
Definition: diis_general.cc:116
void print(int area, const char *routine)
Definition: utilities.h:111
Basic OS access utilities.
#define LOG_CAT_INFO
Definition: output.h:49
int solve_linear_equation_system(int n, const ergo_real *matrix, const ergo_real *RHS, ergo_real *resultVector)
Definition: solve_lin_eq_syst.cc:43
#define LOG_AREA_SCF
Definition: output.h:58
ergo_real * B
Definition: diis_general.h:69
int IterCount
Definition: diis_general.h:68
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
~DIISManagerUnrestricted()
Definition: diis_unrestricted.cc:53
symmMatrix ** F_list[2]
Definition: diis_general.h:61
DIISManagerUnrestricted class implementing direct inversion in the iterative subspace (DIIS) for unre...
Time-measuring class.
Definition: utilities.h:80
Functionality for writing output messages to a text file.
int GetCombinedFockMatrices(symmMatrix &result_alpha, symmMatrix &result_beta)
Definition: diis_unrestricted.cc:170